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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8151343     -130.1714570     0.3563227     0.0000000 130.1714570
cm-1   2949.4     2932.8     16.7      
eV -3532.449 0.366 -3532.084 -3542.145 0.364 -3541.782 9.696 0.002 9.698 0.000 3542.145
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).